forbidden words in MOLCAS input

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: Dear Molcas group, : I've just discovered a strange feature of MOLCAS input. It gave me errors, which turned out to be related to the content of the Title/Comment line in my XYZ files! : like, : &gateway : coord=myfile-trans-isomer.xyz : together with the XYZ file that contains something like : 46 ! number of atoms : trans-isomer-1-trans ! title in the file : C X Y Z ! coordinates of atoms : etc... : complains that there is a error in a TRANS keyword of MOLCAS input. Somehow, it was surprising -- is it intended behavour, or just a feature? : -- : With best regards, : Grigory Shamov : Chemistry, : University of Manitoba